{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[3-(1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 596547
• Molecular Formular: C23H24FN5O
• Molecular Mass: 405.4679632
• Monoisotopic Mass: 405.19648863
• SMILES: n1(nc(c(c1)CNCCCn1cncc1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCCCn1cncc1)c1ccccc1F
• InChI: InChI=1S/C23H24FN5O/c1-30-20-9-7-18(8-10-20)23-19(15-25-11-4-13-28-14-12-26-17-28)16-29(27-23)22-6-3-2-5-21(22)24/h2-3,5-10,12,14,16-17,25H,4,11,13,15H2,1H3
• InChIKey: XCAZXCJQYGRLRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[3-(1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}[3-(imidazol-1-yl)propyl]amine
• Synonyms: N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-imidazol-1-yl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11704349
• LogD (pH = 7.4): 1.3614538
• Log P: 3.6024063
• Molar Refractivity: 115.9174 cm^3
• Polarizability: 45.752644 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.91
• LOG S: -5.34
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 8